$basis * cu TZV # cu (17s10p6d) / [6s3p3d] {842111/631/411} # SCF energy is -1638.9191629234 a.u. (virial theorem = 2.000000036) # R. Ahlrichs, Sept. 93 * 8 s 377518.79923 .22811766128E-03 56589.984311 .17688035931E-02 12878.711706 .91993460227E-02 3645.3752143 .37411016434E-01 1187.0072945 .12189873737 426.46421902 .28983900714 165.70660164 .41531872174 65.598942707 .21905799287 4 s 414.41265811 -.24682525053E-01 128.32056039 -.11716827406 20.622089750 .55301315941 8.7821226045 .52242718609 2 s 13.741372006 -.22736061821 2.2431246833 .71761210873 1 s .89370549079 1.0000000000 1 s .10836699534 1.0000000000 1 s .38806178058E-01 1.0000000000 6 p 2034.7596692 .23524822298E-02 481.90468106 .19134070751E-01 154.67482963 .90171105278E-01 57.740576969 .26063284735 23.099052811 .42093485770 9.3882478591 .24344615121 3 p 37.596171210 -.28991094530E-01 5.1240690810 .54919083831 2.0119996085 .93793330488 1 p .73860686002 1.0000000000 4 d 74.129460637 .14363216676E-01 21.359842587 .86628177096E-01 7.4995240537 .25631430541 2.7601394169 .40374062368 1 d .95362061236 .39427042447 1 d .28420862520 .23091146816 * cu TZV.2D # cu (17s10p6d) / [6s3p3d] {842111/631/411} # SCF energy is -1638.9109300601 a.u. (virial theorem = 1.999999986) # optimized for atomic state Cu(2D) # R. Ahlrichs, Sept. 93 * 8 s 377990.40619 .22814325674E-03 56662.314398 .17689335268E-02 12895.481145 .91999304080E-02 3650.1728620 .37415218711E-01 1188.6131299 .12192278332 427.12902406 .28990712574 165.99982498 .41598554872 65.712626399 .22011738316 4 s 413.64316886 -.24756604253E-01 128.13528109 -.11722278724 20.673150024 .55032939910 8.8248501484 .52550181776 2 s 13.703447530 -.22958831999 2.2728580327 .71196397925 1 s .93703214198 1.0000000000 1 s .14124441779 1.0000000000 1 s .49230864479E-01 1.0000000000 6 p 2041.6572921 .23462744914E-02 483.53267261 .19090122477E-01 155.20189341 .90026177083E-01 57.941144271 .26064198141 23.181609087 .42204948765 9.4304735607 .24561582013 3 p 37.358819218 -.29262100319E-01 5.1591600888 .54474574782 2.0461525138 .93997424832 1 p .76756844558 1.0000000000 4 d 81.343873931 .12612634765E-01 23.586458044 .78302453270E-01 8.3502869938 .24245116371 3.1366343445 .40301569374 1 d 1.1266592481 .40385233526 1 d .35881017078 .21680271748 * $end